Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_197238_bgbmin.cif
# energy = 0.648880
#FD = 23.54 T-atoms/1000 Angstroms^3

_cell_length_a           22.3450
_cell_length_b           4.8679
_cell_length_c           30.9653
_cell_angle_alpha        90.0000
_cell_angle_beta         171.2958
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27623 0.21701 0.18040
O O_11_1 0.50000 0.50000 0.50000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.26383 0.09030 0.12047
O O_12_2 0.19002 0.39341 0.00002
Si Si2 0.50000 0.23205 0.25000

_iza_sc_Energy_eV_TO2 = 0.648880

_iza_sc_FrameworkDensity = 23.542437

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 10 24 40 64 90 120 160 200 244 300 354 412 484 552

loop_
_iza_sc_VertexSymbols
4.8_{6}.6.6.6.6
4.4.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 22.344954292 4.867921393 30.965255360 2.989676522 0.276234082 0.217008022 0.180399546 0.232046134 0.263833983 0.090298786 0.120467362 0.190024612 0.393405644 0.000016214 0.648880403
# Graph Descriptor
# 15
# 2
# 0 2 
# 4
# 0 9 0
# 0 11 0
# 0 0 1
# 0 23 1

Viewer

15_2_197238 Dupes Run TOTOPOL

CIF file